Using VASP

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Large system

Last post by alexey.tal « Mon Apr 10, 2023 8:49 am
Replies: 1
by kazeej » Tue Apr 04, 2023 9:25 pm

1 Replies

1129 Views

Last post by alexey.tal
Mon Apr 10, 2023 8:49 am
Regarding ALGO = ALL accuracy for electronic convergence

Last post by alexey.tal « Mon Apr 10, 2023 7:51 am
Replies: 1
by scpeter@jncasr » Wed Apr 05, 2023 4:48 am

1 Replies

1117 Views

Last post by alexey.tal
Mon Apr 10, 2023 7:51 am
Interpreting TDHF results

Last post by alexey.tal « Mon Apr 10, 2023 7:38 am
Replies: 3
by guyohad » Tue Mar 28, 2023 12:13 pm

3 Replies

2828 Views

Last post by alexey.tal
Mon Apr 10, 2023 7:38 am
Printing of DFT-D4 Information

Last post by patrickmelix « Thu Apr 06, 2023 8:32 am
Replies: 4
by patrickmelix » Wed Mar 22, 2023 9:15 am

4 Replies

2314 Views

Last post by patrickmelix
Thu Apr 06, 2023 8:32 am
Restarting on the fly ML MD

Last post by victor_robinson « Wed Apr 05, 2023 11:44 pm
Replies: 3
by victor_robinson » Mon Apr 03, 2023 11:09 pm

3 Replies

1992 Views

Last post by victor_robinson
Wed Apr 05, 2023 11:44 pm
Seeking Guidance on RPA and GWSE Calculations

Last post by yao_zhao « Wed Apr 05, 2023 3:55 pm
Replies: 2
by sc_han » Tue Mar 07, 2023 3:59 pm

2 Replies

1527 Views

Last post by yao_zhao
Wed Apr 05, 2023 3:55 pm
Non-converged SCF loops and MLFFs

Last post by Dankomaister « Tue Apr 04, 2023 1:42 pm
Replies: 4
by Dankomaister » Tue Mar 28, 2023 11:46 pm

4 Replies

1881 Views

Last post by Dankomaister
Tue Apr 04, 2023 1:42 pm
About NEB calculations

Last post by alok_shukla1 « Mon Apr 03, 2023 8:00 pm
Replies: 6
by alok_shukla1 » Sun Mar 26, 2023 11:15 am

6 Replies

2941 Views

Last post by alok_shukla1
Mon Apr 03, 2023 8:00 pm
Molecular Dynamics. PDSTEIN error

Last post by henrique_miranda « Mon Apr 03, 2023 11:20 am
Replies: 1
by ramon_bergua » Thu Mar 02, 2023 11:47 am

1 Replies

1758 Views

Last post by henrique_miranda
Mon Apr 03, 2023 11:20 am
generate a ML-FF for CO2 molecules

Last post by alexey.tal « Mon Apr 03, 2023 9:59 am
Replies: 3
by wuyang_lin » Wed Mar 29, 2023 4:33 pm

3 Replies

1737 Views

Last post by alexey.tal
Mon Apr 03, 2023 9:59 am
question about the U value

Last post by alexey.tal « Mon Apr 03, 2023 9:58 am
Replies: 1
by samar_fawzy » Fri Mar 31, 2023 8:21 am

1 Replies

1357 Views

Last post by alexey.tal
Mon Apr 03, 2023 9:58 am
How to select training mode?

Last post by jonathan_lahnsteiner2 « Mon Apr 03, 2023 9:57 am
Replies: 2
by jun_yin2 » Wed Mar 29, 2023 12:48 pm

2 Replies

16490 Views

Last post by jonathan_lahnsteiner2
Mon Apr 03, 2023 9:57 am
2d system stoping without any error in OUTCAR

Last post by alexey.tal « Mon Apr 03, 2023 8:33 am
Replies: 1
by rudrabanerjee » Sat Apr 01, 2023 5:33 pm

1 Replies

1158 Views

Last post by alexey.tal
Mon Apr 03, 2023 8:33 am
AIMD simulations with Umbrella Sampling

Last post by apolet « Sun Apr 02, 2023 12:03 am
Replies: 7
by yang_shao-horn1 » Mon Mar 27, 2023 11:24 pm

7 Replies

3236 Views

Last post by apolet
Sun Apr 02, 2023 12:03 am
Slow calculations of THFA adsorption on Pt(111)

Last post by ferenc_karsai « Thu Mar 30, 2023 12:12 pm
Replies: 1
by spbatchu » Thu Sep 23, 2021 6:28 pm

1 Replies

3588 Views

Last post by ferenc_karsai
Thu Mar 30, 2023 12:12 pm
K-POINTS selection for Graphene Armchair Nanoribbon calculation

Last post by alexey.tal « Thu Mar 30, 2023 7:58 am
Replies: 1
by skureshi » Wed Mar 29, 2023 3:53 pm

1 Replies

1149 Views

Last post by alexey.tal
Thu Mar 30, 2023 7:58 am
Reconstructing an all-electron local potential from PAW

Last post by henrique_miranda « Tue Mar 28, 2023 4:44 pm
Replies: 2
by g.nolan » Wed Mar 22, 2023 3:39 pm

2 Replies

1398 Views

Last post by henrique_miranda
Tue Mar 28, 2023 4:44 pm
Errors on Machine learning force field in vasp6

Last post by exk301 « Tue Mar 28, 2023 3:33 pm
Replies: 4
by exk301 » Thu Mar 16, 2023 7:33 pm

4 Replies

2075 Views

Last post by exk301
Tue Mar 28, 2023 3:33 pm
VBM/CBM decomposed charge density

Last post by henrique_miranda « Mon Mar 27, 2023 6:43 am
Replies: 5
by neha_kapila » Wed Mar 03, 2021 5:13 am

5 Replies

5276 Views

Last post by henrique_miranda
Mon Mar 27, 2023 6:43 am
Reduced-dimension constraints in ICONST

Last post by apolet « Sun Mar 26, 2023 3:09 pm
Replies: 3
by apolet » Fri Jan 13, 2023 3:00 pm

3 Replies

2329 Views

Last post by apolet
Sun Mar 26, 2023 3:09 pm

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